6GM9

Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.365, 41.472, 72.273
Unit cell angles	90.00, 104.66, 90.00

Refinement procedure

Resolution	23.792 - 1.089
R-factor	0.104
Rwork	0.103
R-free	0.11840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.125
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.472	1.095
High resolution limit [Å]	1.089	1.089
Number of reflections	99517	15508
<I/σ(I)>	15.44	5.15
Completeness [%]	98.1	95.6
Redundancy	3.62	3.64
CC(1/2)	0.998	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Ammoniumsulfate 2.70 M, pH = 7.8, saturated with p-Chloromercurybenzoic acid